Simulation of Morphological Change of Polyhedral Nanoparticles Using Phase Field Model

  • Uehara, Takuya (Yamagata University)
  • Sango, Taiyo (Yamagata University)

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Morphological change of polyhedral nanoparticles was simulated using phase field model. Considered shapes are several representative polyhedrons such as regular octahedron, cube, truncated octahedron, and rhombic dodecahedron were considered. The stability of those shapes were expressed using anisotropy function consisting of a set of preferable orientations, and integrated into a phase-field model. The anisotropy was given provided crystalline materials, and the orientation corresponding to the {111}, {110}, and {100} planes are considered to be stable. Computational simulations were then demonstrated. An initial particle are assumed to be spherical, and the morphological change was simulated based on the finite differential method. As a result, polyhedral shapes were successfully obtained. In addition to the stable-state analysis, kinetic processes were also simulated. The shape of the particle changed as it grew, and volume-dependent morphology was discussed. Facets with highly stable crystallographic planes are stable throughout the growing process, and the polyhedral shape was maintained, while several weakly stable facets were diminished or replaced with another stable facet.